diff --git a/helpers/setupFlux.sh b/helpers/setupFlux.sh index e562d7a0c..9fb80b0ae 100755 --- a/helpers/setupFlux.sh +++ b/helpers/setupFlux.sh @@ -3,8 +3,8 @@ set -e set -o pipefail #script to setup and build DFT-FE #Provide paths for external libraries and optimization flag (0 for Debug, 1 for Release) -dealiiPetscRealDir="/home/vikramg/DFT-FE-softwares/softwareCentos/dealiiDev/intel_18.0.1_petscReal_noavx_64bit_thread_master2" -dealiiPetscComplexDir="/home/vikramg/DFT-FE-softwares/softwareCentos/dealiiDev/intel_18.0.1_petscComplex_noavx_64bit_thread_master2" +dealiiPetscRealDir="/home/vikramg/DFT-FE-softwares/softwareCentos/dealiiDev/intel_18.0.1_petscReal_avx_64bit_mklthread_scalapack" +dealiiPetscComplexDir="/home/vikramg/DFT-FE-softwares/softwareCentos/dealiiDev/intel_18.0.1_petscComplex_avx_64bit_mklthread_scalapack" alglibDir="/nfs/mcfs_comp/home/rudraa/software/alglib/cpp/src" libxcDir="/home/vikramg/DFT-FE-softwares/softwareCentos/libxcNew/install_intel18" spglibDir="/home/vikramg/DFT-FE-softwares/softwareCentos/spglib" diff --git a/include/headers.h b/include/headers.h index 59d97260b..3d7448d78 100644 --- a/include/headers.h +++ b/include/headers.h @@ -51,7 +51,6 @@ #include #include #include -#include #include #include #include diff --git a/setup.sh b/setup.sh index e562d7a0c..9fb80b0ae 100755 --- a/setup.sh +++ b/setup.sh @@ -3,8 +3,8 @@ set -e set -o pipefail #script to setup and build DFT-FE #Provide paths for external libraries and optimization flag (0 for Debug, 1 for Release) -dealiiPetscRealDir="/home/vikramg/DFT-FE-softwares/softwareCentos/dealiiDev/intel_18.0.1_petscReal_noavx_64bit_thread_master2" -dealiiPetscComplexDir="/home/vikramg/DFT-FE-softwares/softwareCentos/dealiiDev/intel_18.0.1_petscComplex_noavx_64bit_thread_master2" +dealiiPetscRealDir="/home/vikramg/DFT-FE-softwares/softwareCentos/dealiiDev/intel_18.0.1_petscReal_avx_64bit_mklthread_scalapack" +dealiiPetscComplexDir="/home/vikramg/DFT-FE-softwares/softwareCentos/dealiiDev/intel_18.0.1_petscComplex_avx_64bit_mklthread_scalapack" alglibDir="/nfs/mcfs_comp/home/rudraa/software/alglib/cpp/src" libxcDir="/home/vikramg/DFT-FE-softwares/softwareCentos/libxcNew/install_intel18" spglibDir="/home/vikramg/DFT-FE-softwares/softwareCentos/spglib"